data_JQY # _chem_comp.id JQY _chem_comp.name "N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-18 _chem_comp.pdbx_modified_date 2019-08-02 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 442.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6MH7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal JQY C10 C1 C 0 1 Y N N 21.277 -21.486 35.358 -1.040 0.289 -0.219 C10 JQY 1 JQY C15 C2 C 0 1 Y N N 22.854 -22.340 30.301 3.525 2.221 0.579 C15 JQY 2 JQY C17 C3 C 0 1 Y N N 21.536 -20.709 29.063 5.884 2.403 0.209 C17 JQY 3 JQY C20 C4 C 0 1 N N N 19.262 -19.954 29.923 7.296 0.394 -0.277 C20 JQY 4 JQY C21 C5 C 0 1 Y N N 20.686 -21.627 31.151 4.830 0.255 0.121 C21 JQY 5 JQY C24 C6 C 0 1 Y N N 21.433 -22.537 36.271 -1.098 1.527 -0.874 C24 JQY 6 JQY C26 C7 C 0 1 N N N 22.380 -18.867 34.111 -3.963 1.374 0.076 C26 JQY 7 JQY C28 C8 C 0 1 N N N 24.405 -17.826 33.010 -5.251 3.158 1.256 C28 JQY 8 JQY F01 F1 F 0 1 N N N 16.867 -22.592 40.313 1.896 -5.522 -0.234 F01 JQY 9 JQY C02 C9 C 0 1 Y N N 17.635 -21.920 39.489 0.872 -4.645 -0.155 C02 JQY 10 JQY C03 C10 C 0 1 Y N N 18.209 -20.687 39.869 0.884 -3.498 -0.933 C03 JQY 11 JQY C04 C11 C 0 1 Y N N 19.037 -19.991 38.996 -0.159 -2.599 -0.856 C04 JQY 12 JQY C05 C12 C 0 1 Y N N 17.876 -22.436 38.208 -0.189 -4.897 0.699 C05 JQY 13 JQY C06 C13 C 0 1 Y N N 18.686 -21.732 37.324 -1.239 -4.006 0.779 C06 JQY 14 JQY C07 C14 C 0 1 Y N N 19.298 -20.512 37.707 -1.227 -2.845 0.007 C07 JQY 15 JQY C08 C15 C 0 1 Y N N 20.109 -19.776 36.812 -2.352 -1.885 0.090 C08 JQY 16 JQY C09 C16 C 0 1 Y N N 20.963 -20.169 35.759 -2.263 -0.507 -0.013 C09 JQY 17 JQY N11 N1 N 0 1 Y N N 21.511 -21.745 34.045 0.141 -0.159 0.210 N11 JQY 18 JQY C12 C17 C 0 1 Y N N 21.838 -22.990 33.602 1.239 0.555 0.025 C12 JQY 19 JQY N13 N2 N 0 1 N N N 22.066 -23.262 32.302 2.450 0.061 0.482 N13 JQY 20 JQY C14 C18 C 0 1 Y N N 21.849 -22.402 31.283 3.604 0.847 0.394 C14 JQY 21 JQY C16 C19 C 0 1 Y N N 22.693 -21.497 29.211 4.666 2.995 0.486 C16 JQY 22 JQY C18 C20 C 0 1 N N N 21.412 -19.841 27.869 7.126 3.251 0.108 C18 JQY 23 JQY C19 C21 C 0 1 Y N N 20.507 -20.772 30.038 5.965 1.035 0.024 C19 JQY 24 JQY N22 N3 N 0 1 Y N N 21.946 -24.023 34.473 1.211 1.731 -0.587 N22 JQY 25 JQY C23 C22 C 0 1 Y N N 21.759 -23.822 35.799 0.075 2.236 -1.044 C23 JQY 26 JQY N25 N4 N 0 1 Y N N 21.440 -19.034 35.202 -3.549 -0.031 0.117 N25 JQY 27 JQY C27 C23 C 0 1 N N N 23.488 -17.786 34.243 -4.771 1.707 1.333 C27 JQY 28 JQY N29 N5 N 0 1 N N N 23.588 -17.550 31.819 -6.081 3.337 0.057 N29 JQY 29 JQY C30 C24 C 0 1 N N N 22.576 -18.608 31.594 -5.312 3.069 -1.165 C30 JQY 30 JQY C31 C25 C 0 1 N N N 21.593 -18.667 32.790 -4.834 1.615 -1.160 C31 JQY 31 JQY C32 C26 C 0 1 Y N N 20.907 -17.997 35.885 -4.358 -1.096 0.289 C32 JQY 32 JQY N33 N6 N 0 1 Y N N 20.094 -18.426 36.864 -3.648 -2.191 0.273 N33 JQY 33 JQY H151 H1 H 0 0 N N N 23.744 -22.944 30.395 2.573 2.685 0.791 H151 JQY 34 JQY H203 H2 H 0 0 N N N 18.499 -20.522 29.371 7.784 0.113 0.656 H203 JQY 35 JQY H202 H3 H 0 0 N N N 18.885 -19.716 30.929 7.140 -0.496 -0.887 H202 JQY 36 JQY H201 H4 H 0 0 N N N 19.485 -19.021 29.385 7.925 1.100 -0.818 H201 JQY 37 JQY H211 H5 H 0 0 N N N 19.918 -21.684 31.908 4.894 -0.814 -0.023 H211 JQY 38 JQY H241 H6 H 0 0 N N N 21.304 -22.362 37.329 -2.037 1.916 -1.238 H241 JQY 39 JQY H261 H7 H 0 0 N N N 22.911 -19.824 33.999 -3.080 2.012 0.031 H261 JQY 40 JQY H281 H8 H 0 0 N N N 24.867 -18.820 32.922 -5.839 3.394 2.143 H281 JQY 41 JQY H282 H9 H 0 0 N N N 25.192 -17.063 33.106 -4.389 3.824 1.204 H282 JQY 42 JQY H031 H10 H 0 0 N N N 18.003 -20.281 40.848 1.712 -3.308 -1.600 H031 JQY 43 JQY H041 H11 H 0 0 N N N 19.480 -19.055 39.301 -0.148 -1.705 -1.462 H041 JQY 44 JQY H051 H12 H 0 0 N N N 17.435 -23.375 37.909 -0.194 -5.792 1.303 H051 JQY 45 JQY H061 H13 H 0 0 N N N 18.852 -22.121 36.330 -2.064 -4.202 1.448 H061 JQY 46 JQY H131 H14 H 0 0 N N N 22.422 -24.168 32.075 2.498 -0.829 0.863 H131 JQY 47 JQY H161 H15 H 0 0 N N N 23.470 -21.444 28.462 4.606 4.064 0.630 H161 JQY 48 JQY H183 H16 H 0 0 N N N 20.928 -20.402 27.056 7.593 3.329 1.089 H183 JQY 49 JQY H182 H17 H 0 0 N N N 20.804 -18.959 28.119 7.824 2.790 -0.591 H182 JQY 50 JQY H181 H18 H 0 0 N N N 22.412 -19.517 27.546 6.859 4.246 -0.248 H181 JQY 51 JQY H231 H19 H 0 0 N N N 21.860 -24.645 36.492 0.066 3.195 -1.541 H231 JQY 52 JQY H272 H20 H 0 0 N N N 24.083 -17.982 35.147 -5.632 1.042 1.399 H272 JQY 53 JQY H271 H21 H 0 0 N N N 23.022 -16.793 34.319 -4.142 1.579 2.214 H271 JQY 54 JQY H1 H22 H 0 1 N N N 24.187 -17.499 31.020 -6.487 4.260 0.034 H1 JQY 55 JQY H301 H24 H 0 0 N N N 22.016 -18.386 30.673 -5.945 3.240 -2.036 H301 JQY 56 JQY H302 H25 H 0 0 N N N 23.082 -19.579 31.490 -4.450 3.735 -1.206 H302 JQY 57 JQY H312 H26 H 0 0 N N N 21.026 -17.726 32.842 -4.251 1.421 -2.060 H312 JQY 58 JQY H311 H27 H 0 0 N N N 20.897 -19.507 32.649 -5.696 0.949 -1.133 H311 JQY 59 JQY H321 H28 H 0 0 N N N 21.109 -16.958 35.671 -5.429 -1.051 0.421 H321 JQY 60 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal JQY C18 C17 SING N N 1 JQY C17 C16 DOUB Y N 2 JQY C17 C19 SING Y N 3 JQY C16 C15 SING Y N 4 JQY C20 C19 SING N N 5 JQY C19 C21 DOUB Y N 6 JQY C15 C14 DOUB Y N 7 JQY C21 C14 SING Y N 8 JQY C14 N13 SING N N 9 JQY C30 N29 SING N N 10 JQY C30 C31 SING N N 11 JQY N29 C28 SING N N 12 JQY N13 C12 SING N N 13 JQY C31 C26 SING N N 14 JQY C28 C27 SING N N 15 JQY C12 N11 DOUB Y N 16 JQY C12 N22 SING Y N 17 JQY N11 C10 SING Y N 18 JQY C26 C27 SING N N 19 JQY C26 N25 SING N N 20 JQY N22 C23 DOUB Y N 21 JQY N25 C09 SING Y N 22 JQY N25 C32 SING Y N 23 JQY C10 C09 SING N N 24 JQY C10 C24 DOUB Y N 25 JQY C09 C08 DOUB Y N 26 JQY C23 C24 SING Y N 27 JQY C32 N33 DOUB Y N 28 JQY C08 N33 SING Y N 29 JQY C08 C07 SING N N 30 JQY C06 C07 DOUB Y N 31 JQY C06 C05 SING Y N 32 JQY C07 C04 SING Y N 33 JQY C05 C02 DOUB Y N 34 JQY C04 C03 DOUB Y N 35 JQY C02 C03 SING Y N 36 JQY C02 F01 SING N N 37 JQY C15 H151 SING N N 38 JQY C20 H203 SING N N 39 JQY C20 H202 SING N N 40 JQY C20 H201 SING N N 41 JQY C21 H211 SING N N 42 JQY C24 H241 SING N N 43 JQY C26 H261 SING N N 44 JQY C28 H281 SING N N 45 JQY C28 H282 SING N N 46 JQY C03 H031 SING N N 47 JQY C04 H041 SING N N 48 JQY C05 H051 SING N N 49 JQY C06 H061 SING N N 50 JQY N13 H131 SING N N 51 JQY C16 H161 SING N N 52 JQY C18 H183 SING N N 53 JQY C18 H182 SING N N 54 JQY C18 H181 SING N N 55 JQY C23 H231 SING N N 56 JQY C27 H272 SING N N 57 JQY C27 H271 SING N N 58 JQY N29 H1 SING N N 59 JQY C30 H301 SING N N 60 JQY C30 H302 SING N N 61 JQY C31 H312 SING N N 62 JQY C31 H311 SING N N 63 JQY C32 H321 SING N N 64 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor JQY SMILES ACDLabs 12.01 "c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C" JQY InChI InChI 1.03 "InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)" JQY InChIKey InChI 1.03 OGDBBVMMKPWVLG-UHFFFAOYSA-N JQY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C" JQY SMILES CACTVS 3.385 "Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C" JQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F" JQY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier JQY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine" JQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQY "Create component" 2018-09-18 RCSB JQY "Initial release" 2019-08-07 RCSB ##